ChemSpider 2D Image | 1-[7-(2-Chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-(methylamino)-3-azetidinecarboxamide | C23H21Cl2N7O

1-[7-(2-Chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-(methylamino)-3-azetidinecarboxamide

  • Molecular FormulaC23H21Cl2N7O
  • Average mass482.365 Da
  • Monoisotopic mass481.118469 Da
  • ChemSpider ID9435234

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-[7-(2-Chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-(methylamino)-3-azetidinecarboxamide [ACD/IUPAC Name]
1-[7-(2-Chlorophényl)-8-(4-chlorophényl)-2-méthylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-(méthylamino)-3-azétidinecarboxamide [French] [ACD/IUPAC Name]
1-[7-(2-Chlorphenyl)-8-(4-chlorphenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-(methylamino)-3-azetidincarboxamid [German] [ACD/IUPAC Name]
3-Azetidinecarboxamide, 1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo[1,5-a]-1,3,5-triazin-4-yl]-3-(methylamino)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.743
Molar Refractivity: 128.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.69
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 15.02
ACD/KOC (pH 5.5): 227.64
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.60
ACD/KOC (pH 7.4): 281.85
Polar Surface Area: 101 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 61.3±7.0 dyne/cm
Molar Volume: 316.6±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  692.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-016  (Modified Grain method)
    Subcooled liquid VP: 2.59E-013 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.09731
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.713 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Triazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.331E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -16.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1825
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1484  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5598  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4208
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2229
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.45E-011 Pa (2.59E-013 mm Hg)
  Log Koa (Koawin est  ): 21.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.69E+004 
       Octanol/air (Koa) model:  8.93E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 287.3495 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.801 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.82E+006
      Log Koc:  6.765 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.568 (BCF = 369.9)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.189E+015  hours   (1.745E+014 days)
    Half-Life from Model Lake : 4.569E+016  hours   (1.904E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.76e-006       0.893        1000       
   Water     3.4             4.32e+003    1000       
   Soil      89              8.64e+003    1000       
   Sediment  7.58            3.89e+004    0          
     Persistence Time: 8.79e+003 hr

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